相关论文: t-SMILES: A Scalable Fragment-based Molecular Repr…

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…

A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…

Although recent advances in quantum machine learning (QML) offer significant potential for enhancing generative models, particularly in molecular design, a large array of classical approaches still face challenges in achieving high fidelity…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

The challenge of answering graph queries over incomplete knowledge graphs is gaining significant attention in the machine learning community. Neuro-symbolic models have emerged as a promising approach, combining good performance with high…

Tree-based models are often robust to uninformative features and can accurately capture non-smooth, complex decision boundaries. Consequently, they often outperform neural network-based models on tabular datasets at a significantly lower…

Descriptor generation methods using latent representations of encoder$-$decoder (ED) models with SMILES as input are useful because of the continuity of descriptor and restorability to the structure. However, it is not clear how the…

Symbolic indefinite integration in Computer Algebra Systems such as Maple involves selecting the most effective algorithm from multiple available methods. Not all methods will succeed for a given problem, and when several do, the results,…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several limitations, such as the generation of invalid molecular…

Deep generative models are attracting great attention for molecular design with desired properties. Most existing models generate molecules by sequentially adding atoms. This often renders generated molecules with less correlation with…

Discovering materials with desirable properties in an efficient way remains a significant problem in materials science. Many studies have tackled this problem by using different sets of information available about the materials. Among them,…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Multi-sensor clues have shown promise for object segmentation, but inherent noise in each sensor, as well as the calibration error in practice, may bias the segmentation accuracy. In this paper, we propose a novel approach by mining the…

Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule structures still requires substantial…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular…

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as…

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…